3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine

C15H23NO — CID 82231564

IUPAC3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC(C)Cc1ccc2c(c1)NCC(C)(C)CO2
InChIInChI=1S/C15H23NO/c1-11(2)7-12-5-6-14-13(8-12)16-9-15(3,4)10-17-14/h5-6,8,11,16H,7,9-10H2,1-4H3
InChIKeyMZTXDAVAOUIZFE-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.72
Rot. Bonds2

About 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine

3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine (PubChem CID 82231564) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine
PubChem CID82231564
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine
SMILESCC(C)Cc1ccc2c(c1)NCC(C)(C)CO2
InChIInChI=1S/C15H23NO/c1-11(2)7-12-5-6-14-13(8-12)16-9-15(3,4)10-17-14/h5-6,8,11,16H,7,9-10H2,1-4H3
InChIKeyMZTXDAVAOUIZFE-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine (CID 82231564) is 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine is CC(C)Cc1ccc2c(c1)NCC(C)(C)CO2.
What is the InChIKey of 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine?
The InChIKey is MZTXDAVAOUIZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(2)7-12-5-6-14-13(8-12)16-9-15(3,4)10-17-14/h5-6,8,11,16H,7,9-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine?
3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine has a molecular weight of 233.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-(2-methylpropyl)-4,5-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 82231564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).